# # Number of atoms # 15 # # The current total energy in Eh # -15.814313366050 # # The current gradient in Eh/bohr # 0.000227495798 -0.000049478208 0.000259008811 0.000082454763 -0.000273081820 -0.000428388240 -0.000389851164 -0.000263790724 0.000131258810 -0.000267765264 0.000279977188 0.000405328706 0.000065519654 0.000232417966 -0.000346430104 -0.000091428520 -0.000003594258 -0.000047833688 0.000020375247 0.000036476347 -0.000092535766 -0.000051248393 0.000118951949 0.000073438073 0.000077590295 0.000013581623 0.000136037554 0.000084963869 -0.000004747271 -0.000102722280 0.000081476300 0.000093731217 0.000038224552 0.000050966115 0.000038809074 -0.000147860440 0.000094397666 -0.000112630042 -0.000050618890 -0.000060968602 -0.000087995984 0.000064681824 0.000076022236 -0.000018627056 0.000108411078 # # The atomic numbers and current coordinates in Bohr # 6 2.3703954 -0.1651194 0.4670557 6 0.6244121 -2.3149509 -0.3431616 6 -2.0569278 -1.2859578 0.0884502 6 -1.7932022 1.6093409 0.2505151 6 0.9572467 2.1759662 -0.4424772 1 4.2547410 -0.3279597 -0.3452135 1 2.5424148 -0.1255682 2.5217455 1 0.9699948 -4.0479168 0.7122810 1 0.9164144 -2.7164515 -2.3442578 1 -2.8470130 -2.0337184 1.8372841 1 -3.3119226 -1.8405746 -1.4465563 1 -2.1702788 2.2491381 2.1728818 1 -3.1105539 2.5739965 -1.0028484 1 1.6415786 3.9116989 0.4268932 1 1.1549780 2.3508701 -2.4877364